MassBank Record: LU129903

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4-(3-Phenylpropyl)pyridine; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU129903
RECORD_TITLE: 4-(3-Phenylpropyl)pyridine; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1299
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7116
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7115

CH$NAME: 4-(3-Phenylpropyl)pyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H15N
CH$EXACT_MASS: 197.1204
CH$SMILES: C(CC1=CC=CC=C1)CC1=CC=NC=C1
CH$IUPAC: InChI=1S/C14H15N/c1-2-5-13(6-3-1)7-4-8-14-9-11-15-12-10-14/h1-3,5-6,9-12H,4,7-8H2
CH$LINK: CAS 2057-49-0
CH$LINK: PUBCHEM CID:74937
CH$LINK: INCHIKEY AQIIVEISJBBUCR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 67498

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.607 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 198.1277
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 36950613
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-0002-0900000000-1da89b101f44cd80ddb7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0413 C5H5N+ 1 79.0417 -3.82
  80.0494 C5H6N+ 1 80.0495 -1.12
  91.0539 C7H7+ 1 91.0542 -3.35
  92.0494 C6H6N+ 1 92.0495 -1.19
  93.0572 C6H7N+ 1 93.0573 -0.66
  94.0651 C6H8N+ 1 94.0651 -0.8
  105.0699 C8H9+ 1 105.0699 -0.1
  106.0651 C7H8N+ 1 106.0651 -0.68
  107.0729 C7H9N+ 1 107.073 -0.92
  120.0807 C8H10N+ 1 120.0808 -0.25
  155.0854 C12H11+ 1 155.0855 -0.93
  198.1275 C14H16N+ 1 198.1277 -1.03
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  79.0413 31610.7 1
  80.0494 322756.3 12
  91.0539 47521.7 1
  92.0494 101530.5 3
  93.0572 1755590.2 68
  94.0651 273831.9 10
  105.0699 665083.8 26
  106.0651 4817203.5 188
  107.0729 1458297.4 57
  120.0807 190231.9 7
  155.0854 42425.5 1
  198.1275 25503892 999
//